(E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C₃₂H₄₁N₃O₅ — CID 155060761

About (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 155060761) has the molecular formula C₃₂H₄₁N₃O₅ and a molecular weight of 547.70 g/mol. Its IUPAC name is (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 155060761
• Molecular Formula: C₃₂H₄₁N₃O₅
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cccc(NC(=O)C2(CC34CCC(c5nc(C6CCOCC6)no5)(CC3)CC4)CCCCC2)c1
• InChI: InChI=1S/C32H41N3O5/c36-26(37)8-7-23-5-4-6-25(21-23)33-28(38)32(11-2-1-3-12-32)22-30-13-16-31(17-14-30,18-15-30)29-34-27(35-40-29)24-9-19-39-20-10-24/h4-8,21,24H,1-3,9-20,22H2,(H,33,38)(H,36,37)/b8-7+
• InChIKey: CFOVSYLODYZHOF-BQYQJAHWSA-N
• XLogP: 6.63
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 155060761) is (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)C2(CC34CCC(c5nc(C6CCOCC6)no5)(CC3)CC4)CCCCC2)c1.

What is the InChIKey of (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is CFOVSYLODYZHOF-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H41N3O5/c36-26(37)8-7-23-5-4-6-25(21-23)33-28(38)32(11-2-1-3-12-32)22-30-13-16-31(17-14-30,18-15-30)29-34-27(35-40-29)24-9-19-39-20-10-24/h4-8,21,24H,1-3,9-20,22H2,(H,33,38)(H,36,37)/b8-7+.

What are the key properties of (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 547.70 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155060761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155060761 — identifiers, structure, computed properties (public domain)

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